[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate

C15H17F3N2O5 — CID 7848416

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c1-9(2)3-6-14(22)25-8-13(21)19-12-5-4-10(20(23)24)7-11(12)15(16,17)18/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,21)
InChIKeySIDRCCHGYSXQJB-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.53
Rot. Bonds7

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate (PubChem CID 7848416) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
PubChem CID7848416
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c1-9(2)3-6-14(22)25-8-13(21)19-12-5-4-10(20(23)24)7-11(12)15(16,17)18/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,21)
InChIKeySIDRCCHGYSXQJB-UHFFFAOYSA-N
XLogP3.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 35975273
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26058054
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate (CID 7848416) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate is CC(C)CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
The InChIKey is SIDRCCHGYSXQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-9(2)3-6-14(22)25-8-13(21)19-12-5-4-10(20(23)24)7-11(12)15(16,17)18/h4-5,7,9H,3,6,8H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate has a molecular weight of 362.30 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate is sourced from PubChem (CID 7848416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).